Materials Data on KCuCl3 by Materials Project

Abstract

KCuCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.21 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.25–2.30 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ClK3Cu tetrahedra.